(2E)-1-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 199752
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C27H33NO5/c1-31-20-10-7-19(8-11-20)9-14-25(29)28-17-16-27(30)15-5-4-6-23(27)26(28)22-13-12-21(32-2)18-24(22)33-3/h7-14,18,23,26,30H,4-6,15-17H2,1-3H3/b14-9+/t23-,26-,27-/m0/s1
• InChIKey: LHQKOVORESNYJH-FWWPTEPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164255662
• PubChem CID: 16399473

CALCULATED PROPERTIES

• Acid pKa: 14.449587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6688678
• LogD (pH = 7.4): 3.6690447
• Log P: 3.669047
• Molar Refractivity: 128.4496 cm^3
• Polarizability: 49.770138 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds